[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate

C23H14N6O7S — CID 175414517

IUPAC[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
SMILES[N-]=[N+]=Nc1ccc2c(S(=O)(=O)Oc3c(C(=O)c4ccc(O)cc4)ccc(O)c3O)cccc2c1N=[N+]=[N-]
InChIInChI=1S/C23H14N6O7S/c24-28-26-17-10-8-14-15(20(17)27-29-25)2-1-3-19(14)37(34,35)36-23-16(9-11-18(31)22(23)33)21(32)12-4-6-13(30)7-5-12/h1-11,30-31,33H
InChIKeySXJNKPAHHYOHRU-UHFFFAOYSA-N
MW518.47 g/mol
LogP5.84
Rot. Bonds7

About [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate

[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate (PubChem CID 175414517) has the molecular formula C23H14N6O7S and a molecular weight of 518.47 g/mol. Its IUPAC name is [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate.

Molecular Properties

Compound Name[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
PubChem CID175414517
Molecular FormulaC23H14N6O7S
Molecular Weight518.47 g/mol
Exact Mass518.06
IUPAC Name[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate
SMILES[N-]=[N+]=Nc1ccc2c(S(=O)(=O)Oc3c(C(=O)c4ccc(O)cc4)ccc(O)c3O)cccc2c1N=[N+]=[N-]
InChIInChI=1S/C23H14N6O7S/c24-28-26-17-10-8-14-15(20(17)27-29-25)2-1-3-19(14)37(34,35)36-23-16(9-11-18(31)22(23)33)21(32)12-4-6-13(30)7-5-12/h1-11,30-31,33H
InChIKeySXJNKPAHHYOHRU-UHFFFAOYSA-N
XLogP5.84
TPSA218.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.47
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate?
The IUPAC name of [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate (CID 175414517) is [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate.
What is the SMILES notation for [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate?
The canonical SMILES for [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate is [N-]=[N+]=Nc1ccc2c(S(=O)(=O)Oc3c(C(=O)c4ccc(O)cc4)ccc(O)c3O)cccc2c1N=[N+]=[N-].
What is the InChIKey of [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate?
The InChIKey is SXJNKPAHHYOHRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14N6O7S/c24-28-26-17-10-8-14-15(20(17)27-29-25)2-1-3-19(14)37(34,35)36-23-16(9-11-18(31)22(23)33)21(32)12-4-6-13(30)7-5-12/h1-11,30-31,33H.
What are the key properties of [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate?
[2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate has a molecular weight of 518.47 g/mol, XLogP of 5.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dihydroxy-6-(4-hydroxybenzoyl)phenyl] 5,6-diazidonaphthalene-1-sulfonate is sourced from PubChem (CID 175414517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).